Detailed information for compound 408098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1104.37 | Formula: C62H89NO16
  • H donors: 3 H acceptors: 9 LogP: 10.88 Rotable bonds: 33
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)CC)C)O)OC(=O)C)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C
  • InChi: 1S/C62H89NO16/c1-13-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-48(67)76-50(43(35-39(3)4)63-57(71)79-58(7,8)9)56(70)74-44-37-62(72)54(77-55(69)42-32-29-28-30-33-42)52-60(12,45(65)36-46-61(52,38-73-46)78-41(6)64)53(68)51(75-47(66)14-2)49(40(44)5)59(62,10)11/h18-19,21-22,28-30,32-33,35,43-46,50-52,54,65,72H,13-17,20,23-27,31,34,36-38H2,1-12H3,(H,63,71)/b19-18-,22-21-/t43-,44-,45-,46+,50+,51+,52?,54-,60+,61-,62+/m0/s1
  • InChiKey: XEMUURUDULCQKR-CCCUEVQISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis transient receptor potential gamma protein 0.0102 0.0304 0.1928
Schistosoma mansoni glutaminase 0.0266 0.1123 0.1089
Loa Loa (eye worm) hypothetical protein 0.0106 0.0322 0.1187
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0109 0.034 0.1256
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0038 0.024
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.0627 0.5002
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0109 0.034 0.2106
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0068 0.0131 0.5
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.2043 1 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0109 0.034 0.0303
Mycobacterium ulcerans replicative DNA helicase DnaB 0.2043 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.0627 0.5002
Trypanosoma cruzi lanosterol synthase, putative 0.0117 0.0377 1
Schistosoma mansoni transient receptor potential channel 4 0.0102 0.0304 0.0267
Giardia lamblia Prenyltransferase 0.0068 0.0131 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.0627 0.5002
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.0627 0.5002
Echinococcus granulosus short transient receptor potential channel 6 0.0069 0.014 0.0889
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.1065 0.9409
Loa Loa (eye worm) transcription factor SMAD2 0.0251 0.1049 0.3872
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0254 0.1065 0.9478
Schistosoma mansoni transient receptor potential channel 0.0102 0.0304 0.0267
Brugia malayi Calcitonin receptor-like protein seb-1 0.0155 0.0566 0.5041
Schistosoma mansoni hypothetical protein 0.0357 0.1576 0.1544
Loa Loa (eye worm) hypothetical protein 0.0102 0.0304 0.1121
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0254 0.1065 0.3929
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.1065 0.9409
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0155 0.0566 0.5041
Onchocerca volvulus Glucosylceramidase homolog 0.0167 0.0627 1
Echinococcus granulosus short transient receptor potential channel 6 0.0069 0.014 0.0889
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0038 0.014
Schistosoma mansoni transient receptor potential channel 0.0069 0.014 0.0103
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0109 0.034 0.2159
Brugia malayi follicle stimulating hormone receptor 0.0226 0.092 0.8192
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0068 0.0131 0.0485
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0068 0.0131 0.0833
Echinococcus granulosus GPCR family 2 0.0049 0.0038 0.024
Loa Loa (eye worm) glutaminase 2 0.0266 0.1123 0.4145
Loa Loa (eye worm) hypothetical protein 0.0061 0.0097 0.0359
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.0672 0.5454
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0109 0.034 0.2159
Schistosoma mansoni transient receptor potential channel 0.0069 0.014 0.0103
Echinococcus granulosus transient receptor potential gamma protein 0.0102 0.0304 0.1928
Loa Loa (eye worm) hypothetical protein 0.0199 0.0788 0.2907
Brugia malayi MH2 domain containing protein 0.0251 0.1049 0.9341
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0038 0.0337
Brugia malayi glutaminase DH11.1 0.0266 0.1123 1
Echinococcus multilocularis GPCR, family 2 0.0049 0.0038 0.024
Loa Loa (eye worm) glutaminase 0.0266 0.1123 0.4145
Echinococcus multilocularis geminin 0.0357 0.1576 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.0469 0.1731
Trichomonas vaginalis glutaminase, putative 0.0266 0.1123 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0226 0.092 0.3396
Treponema pallidum replicative DNA helicase (dnaB) 0.2043 1 0.5
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0109 0.034 1
Echinococcus granulosus geminin 0.0357 0.1576 1
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.2043 1 0.5
Schistosoma mansoni hypothetical protein 0.0106 0.0322 0.0285
Leishmania major lanosterol synthase, putative 0.0088 0.0232 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0109 0.034 0.0303
Echinococcus multilocularis transient receptor potential ion channel A 0.0094 0.0261 0.1656
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0068 0.0131 0.0094
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0199 0.0788 0.7013
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.1065 0.9409
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.0038 0.024
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.0672 0.5454
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.2043 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 0.0566 0.209
Echinococcus multilocularis short transient receptor potential channel 6 0.0069 0.014 0.0889
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0155 0.0566 0.209
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.0038 0.024
Schistosoma mansoni Replicative DNA helicase 0.2043 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.0627 0.5002
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0068 0.0131 0.1169
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.0627 0.5002
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.0322 0.2864
Schistosoma mansoni hypothetical protein 0.0357 0.1576 0.1544
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0926 0.057
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0068 0.0131 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.1065 0.9409
Loa Loa (eye worm) hypothetical protein 0.0049 0.0038 0.014
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.1065 0.9409
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0038 0.024
Echinococcus multilocularis short transient receptor potential channel 6 0.0069 0.014 0.0889
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.0627 0.5002
Loa Loa (eye worm) hypothetical protein 0.0135 0.0469 0.1731
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0068 0.0131 0.0833
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0068 0.0131 0.5
Trichomonas vaginalis conserved hypothetical protein 0.019 0.0745 0.6185
Brugia malayi hypothetical protein 0.0135 0.0469 0.4175
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0109 0.034 0.3029
Echinococcus granulosus transient receptor potential ion channel A 0.0094 0.0261 0.1656
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.1065 0.9409
Trypanosoma cruzi lanosterol synthase, putative 0.0117 0.0377 1
Loa Loa (eye worm) twinkle helicase 0.0584 0.2709 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0251 0.1049 0.3872
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0038 0.0337
Trypanosoma brucei lanosterol synthase 0.0117 0.0377 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Efficacy against Pgp+ human colon tumor xenograft DLD1 in SCID mice at 75 mg/kg, iv ChEMBL. 16298526

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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